2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one

C41H56FN7O2 — CID 176704271

IUPAC2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C\C(=C(/C)CC)c4cccc(=O)[nH]4)C3)c2CN1C.FC1CC2CCCN2C1
InChIInChI=1S/C34H44N6O2.C7H12FN/c1-6-12-24-13-8-9-14-26(24)31-20-30-28(22-39(31)4)33(38-34(37-30)42-5)40-18-11-17-35-25(21-40)19-27(23(3)7-2)29-15-10-16-32(41)36-29;8-6-4-7-2-1-3-9(7)5-6/h8-10,13-16,19,31,35H,6-7,11-12,17-18,20-22H2,1-5H3,(H,36,41);6-7H,1-5H2/b25-19-,27-23-;
InChIKeyYHDXKAFVWJCWJV-KRQUPCAFSA-N
MW697.94 g/mol
LogP6.62
Rot. Bonds8

About 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one

2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one (PubChem CID 176704271) has the molecular formula C41H56FN7O2 and a molecular weight of 697.94 g/mol. Its IUPAC name is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one.

Molecular Properties

Compound Name2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one
PubChem CID176704271
Molecular FormulaC41H56FN7O2
Molecular Weight697.94 g/mol
Exact Mass697.45
IUPAC Name2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one
SMILESCCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C\C(=C(/C)CC)c4cccc(=O)[nH]4)C3)c2CN1C.FC1CC2CCCN2C1
InChIInChI=1S/C34H44N6O2.C7H12FN/c1-6-12-24-13-8-9-14-26(24)31-20-30-28(22-39(31)4)33(38-34(37-30)42-5)40-18-11-17-35-25(21-40)19-27(23(3)7-2)29-15-10-16-32(41)36-29;8-6-4-7-2-1-3-9(7)5-6/h8-10,13-16,19,31,35H,6-7,11-12,17-18,20-22H2,1-5H3,(H,36,41);6-7H,1-5H2/b25-19-,27-23-;
InChIKeyYHDXKAFVWJCWJV-KRQUPCAFSA-N
XLogP6.62
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.94
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one with MolForge

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Related Compounds

8-Cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(2-pyrrolidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114399
8-Cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114400
(E)-1-[4-[7-(2,3-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2,3-dihydropyrazin-1-yl]-4-(3-fluoropyrrolidin-1-yl)but-2-en-1-one
CID 146609790
ethane;1-[4-[2-methoxy-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-methylpyrrolidine;pentane
CID 153546184
1-[4-[7-(2-ethyl-6-fluorophenyl)-2-methoxy-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 155347937
(E)-1-[2-but-2-ynyl-4-[6-ethyl-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methylamino]-5-[4-(8-methylnaphthalen-1-yl)butyl]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one
CID 163814205
(Z)-2-amino-3-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 169145495
(E)-2-amino-3-chloro-3-[1-[7-(2-ethylphenyl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-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
CID 169145677
N-[(3S)-1-[2,7-dimethyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-8-(oxomethylidene)pyrido[3,4-d]pyrimidine-6-carbonyl]pyrrolidin-3-yl]acetamide
CID 176537315
(3E)-3-chloro-3-[4-[(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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
CID 176703761
(3E)-3-chloro-3-[4-[(4S)-2'-[[(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]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
CID 176703948
6-[(2Z)-2-[4-[(4S)-2'-[[(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]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one
CID 176704067

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one?
The IUPAC name of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one (CID 176704271) is 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one.
What is the SMILES notation for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one?
The canonical SMILES for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one is CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN/C(=C\C(=C(/C)CC)c4cccc(=O)[nH]4)C3)c2CN1C.FC1CC2CCCN2C1.
What is the InChIKey of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one?
The InChIKey is YHDXKAFVWJCWJV-KRQUPCAFSA-N. The full InChI is InChI=1S/C34H44N6O2.C7H12FN/c1-6-12-24-13-8-9-14-26(24)31-20-30-28(22-39(31)4)33(38-34(37-30)42-5)40-18-11-17-35-25(21-40)19-27(23(3)7-2)29-15-10-16-32(41)36-29;8-6-4-7-2-1-3-9(7)5-6/h8-10,13-16,19,31,35H,6-7,11-12,17-18,20-22H2,1-5H3,(H,36,41);6-7H,1-5H2/b25-19-,27-23-;.
What are the key properties of 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one?
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one has a molecular weight of 697.94 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;6-[(Z,1Z)-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]-1H-pyridin-2-one is sourced from PubChem (CID 176704271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).