2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one

C37H47FN8O2 — CID 176704038

IUPAC2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(-c5cccc(=O)[nH]5)cc4C3)c2CN1C.FC1CC2CCCN2C1
InChIInChI=1S/C30H35N7O2.C7H12FN/c1-4-9-20-10-5-6-11-22(20)27-17-25-23(19-35(27)2)29(33-30(32-25)39-3)36-14-8-15-37-21(18-36)16-26(34-37)24-12-7-13-28(38)31-24;8-6-4-7-2-1-3-9(7)5-6/h5-7,10-13,16,27H,4,8-9,14-15,17-19H2,1-3H3,(H,31,38);6-7H,1-5H2
InChIKeyQKBIHQNMOGYXPV-UHFFFAOYSA-N
MW654.84 g/mol
LogP5.32
Rot. Bonds6

About 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one (PubChem CID 176704038) has the molecular formula C37H47FN8O2 and a molecular weight of 654.84 g/mol. Its IUPAC name is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one
PubChem CID176704038
Molecular FormulaC37H47FN8O2
Molecular Weight654.84 g/mol
Exact Mass654.38
IUPAC Name2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(-c5cccc(=O)[nH]5)cc4C3)c2CN1C.FC1CC2CCCN2C1
InChIInChI=1S/C30H35N7O2.C7H12FN/c1-4-9-20-10-5-6-11-22(20)27-17-25-23(19-35(27)2)29(33-30(32-25)39-3)36-14-8-15-37-21(18-36)16-26(34-37)24-12-7-13-28(38)31-24;8-6-4-7-2-1-3-9(7)5-6/h5-7,10-13,16,27H,4,8-9,14-15,17-19H2,1-3H3,(H,31,38);6-7H,1-5H2
InChIKeyQKBIHQNMOGYXPV-UHFFFAOYSA-N
XLogP5.32
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 170224017
6-[5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one
CID 170422868
4-[2-[1-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-7-[[2-ethyl-3-fluoro-6-[(E)-prop-1-enyl]phenyl]methyl]-N-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 170622285
5-[2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176703897
(Z)-2-fluoro-1-[3-[[8-fluoro-2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177060900
6-[5-[(4S)-6'-methyl-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one
CID 174154301
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methoxy-6-methyl-7-(2-propylphenyl)-4-(2-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 176703625
4-[(3E)-3-[(E)-1-chloro-2-(4,5-dimethyl-1,2,4-triazol-3-yl)-3-methylpent-2-enylidene]-1,4-diazepan-1-yl]-2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703736
(E)-2-amino-3-chloro-3-[1-[6-ethyl-2-methoxy-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703785
6-[(Z)-1-amino-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]ethenyl]-1H-pyridin-2-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703843
3-[(E,1E)-1-chloro-1-[4-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-1,4-diazepan-2-ylidene]-3-methylpent-2-en-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703864
3-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-5-methyl-1,2,4-oxadiazole;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176703868

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one?
The IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one (CID 176704038) is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCn4nc(-c5cccc(=O)[nH]5)cc4C3)c2CN1C.FC1CC2CCCN2C1.
What is the InChIKey of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one?
The InChIKey is QKBIHQNMOGYXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2.C7H12FN/c1-4-9-20-10-5-6-11-22(20)27-17-25-23(19-35(27)2)29(33-30(32-25)39-3)36-14-8-15-37-21(18-36)16-26(34-37)24-12-7-13-28(38)31-24;8-6-4-7-2-1-3-9(7)5-6/h5-7,10-13,16,27H,4,8-9,14-15,17-19H2,1-3H3,(H,31,38);6-7H,1-5H2.
What are the key properties of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one?
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one has a molecular weight of 654.84 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 176704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).