(6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C32H37F4N5O4 — CID 177158398

About (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

(6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 177158398) has the molecular formula C32H37F4N5O4 and a molecular weight of 631.67 g/mol. Its IUPAC name is (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 177158398
• Molecular Formula: C32H37F4N5O4
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.28
• IUPAC Name: (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: CC#Cc1cc(N)cc([C@@H]2Cc3nc(OC[C@@]45CCCN4C/C(=C\F)C5)nc(N4CCOC[C@@](C)(O)C4)c3CO2)c1C(F)(F)F
• InChI: InChI=1S/C32H37F4N5O4/c1-3-5-21-10-22(37)11-23(27(21)32(34,35)36)26-12-25-24(16-44-26)28(40-8-9-43-18-30(2,42)17-40)39-29(38-25)45-19-31-6-4-7-41(31)15-20(13-31)14-33/h10-11,14,26,42H,4,6-9,12-13,15-19,37H2,1-2H3/b20-14-/t26-,30-,31-/m0/s1
• InChIKey: VKHMSOIKUPJCRJ-KHDCXYSJSA-N
• XLogP: 4.32
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 177158398) is (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is CC#Cc1cc(N)cc([C@@H]2Cc3nc(OC[C@@]45CCCN4C/C(=C\F)C5)nc(N4CCOC[C@@](C)(O)C4)c3CO2)c1C(F)(F)F.

What is the InChIKey of (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is VKHMSOIKUPJCRJ-KHDCXYSJSA-N. The full InChI is InChI=1S/C32H37F4N5O4/c1-3-5-21-10-22(37)11-23(27(21)32(34,35)36)26-12-25-24(16-44-26)28(40-8-9-43-18-30(2,42)17-40)39-29(38-25)45-19-31-6-4-7-41(31)15-20(13-31)14-33/h10-11,14,26,42H,4,6-9,12-13,15-19,37H2,1-2H3/b20-14-/t26-,30-,31-/m0/s1.

What are the key properties of (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

(6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 631.67 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[(7S)-7-[5-amino-3-prop-1-ynyl-2-(trifluoromethyl)phenyl]-2-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 177158398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).