2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile

C38H47ClFN7O — CID 176703883

About 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile

2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile (PubChem CID 176703883) has the molecular formula C38H47ClFN7O and a molecular weight of 672.29 g/mol. Its IUPAC name is 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
• PubChem CID: 176703883
• Molecular Formula: C38H47ClFN7O
• Molecular Weight: 672.29 g/mol
• Exact Mass: 671.35
• IUPAC Name: 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCCC3CCC[C@H](F)C4)nc2N2CCCn3nc(CC#N)c(Cl)c3C2)C[C@]12CCCc1ccccc12
• InChI: InChI=1S/C38H47ClFN7O/c1-45-23-29-32(22-38(45)17-7-10-26-9-2-3-14-30(26)38)42-36(48-25-37-16-5-4-11-27(37)12-6-13-28(40)21-37)43-35(29)46-19-8-20-47-33(24-46)34(39)31(44-47)15-18-41/h2-3,9,14,27-28H,4-8,10-13,15-17,19-25H2,1H3/t27?,28-,37-,38-/m0/s1
• InChIKey: JYGRRCFAUKFMNW-SRTOTVSQSA-N
• XLogP: 7.49
• TPSA: 83.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.29
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?

The IUPAC name of 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile (CID 176703883) is 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile.

What is the SMILES notation for 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?

The canonical SMILES for 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile is CN1Cc2c(nc(OC[C@@]34CCCCC3CCC[C@H](F)C4)nc2N2CCCn3nc(CC#N)c(Cl)c3C2)C[C@]12CCCc1ccccc12.

What is the InChIKey of 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?

The InChIKey is JYGRRCFAUKFMNW-SRTOTVSQSA-N. The full InChI is InChI=1S/C38H47ClFN7O/c1-45-23-29-32(22-38(45)17-7-10-26-9-2-3-14-30(26)38)42-36(48-25-37-16-5-4-11-27(37)12-6-13-28(40)21-37)43-35(29)46-19-8-20-47-33(24-46)34(39)31(44-47)15-18-41/h2-3,9,14,27-28H,4-8,10-13,15-17,19-25H2,1H3/t27?,28-,37-,38-/m0/s1.

What are the key properties of 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile?

2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile has a molecular weight of 672.29 g/mol, XLogP of 7.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(4S)-2'-[[(4aR,6S)-6-fluoro-1,2,3,4,5,6,7,8,9,9a-decahydrobenzo[7]annulen-4a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-3-chloro-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile is sourced from PubChem (CID 176703883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).