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

C37H43FN8O2 — CID 170422868

IUPAC6-[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
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(-c4cccc(=O)[nH]4)cc3C2)C[C@]12CCCc1ccccc12
InChIInChI=1S/C37H43FN8O2/c1-43-23-28-32(20-37(43)14-5-9-25-8-2-3-10-29(25)37)40-35(48-24-36-13-6-16-45(36)21-26(38)19-36)41-34(28)44-15-7-17-46-27(22-44)18-31(42-46)30-11-4-12-33(47)39-30/h2-4,8,10-12,18,26H,5-7,9,13-17,19-24H2,1H3,(H,39,47)/t26-,36+,37+/m1/s1
InChIKeySAXGHPKQXWPJQW-HQHHDRTKSA-N
MW650.80 g/mol
LogP4.61
Rot. Bonds5

About 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

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 (PubChem CID 170422868) has the molecular formula C37H43FN8O2 and a molecular weight of 650.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID170422868
Molecular FormulaC37H43FN8O2
Molecular Weight650.80 g/mol
Exact Mass650.35
IUPAC Name6-[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
SMILESCN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(-c4cccc(=O)[nH]4)cc3C2)C[C@]12CCCc1ccccc12
InChIInChI=1S/C37H43FN8O2/c1-43-23-28-32(20-37(43)14-5-9-25-8-2-3-10-29(25)37)40-35(48-24-36-13-6-16-45(36)21-26(38)19-36)41-34(28)44-15-7-17-46-27(22-44)18-31(42-46)30-11-4-12-33(47)39-30/h2-4,8,10-12,18,26H,5-7,9,13-17,19-24H2,1H3,(H,39,47)/t26-,36+,37+/m1/s1
InChIKeySAXGHPKQXWPJQW-HQHHDRTKSA-N
XLogP4.61
TPSA95.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.80
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCn3nc(-c4cccc(=O)[nH]4)cc3C2)C[C@]12CCCc1ccccc12.
What is the InChIKey of 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?
The InChIKey is SAXGHPKQXWPJQW-HQHHDRTKSA-N. The full InChI is InChI=1S/C37H43FN8O2/c1-43-23-28-32(20-37(43)14-5-9-25-8-2-3-10-29(25)37)40-35(48-24-36-13-6-16-45(36)21-26(38)19-36)41-34(28)44-15-7-17-46-27(22-44)18-31(42-46)30-11-4-12-33(47)39-30/h2-4,8,10-12,18,26H,5-7,9,13-17,19-24H2,1H3,(H,39,47)/t26-,36+,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 650.80 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170422868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).