(6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 176852802

About (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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

(6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 176852802) has the molecular formula C32H37F4N5O4 and a molecular weight of 631.67 g/mol. Its IUPAC name is (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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: (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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: 176852802
• Molecular Formula: C32H37F4N5O4
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.28
• IUPAC Name: (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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: C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCOC[C@](C)(O)C4)n2)CO[C@@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1
• InChI: InChI=1S/C32H37F4N5O4/c1-4-6-20-11-22(37)27(33)25(26(20)32(34,35)36)24-12-23-21(15-44-24)28(40-9-10-43-17-30(3,42)16-40)39-29(38-23)45-18-31-7-5-8-41(31)14-19(2)13-31/h11,24,42H,2,5,7-10,12-18,37H2,1,3H3/t24-,30-,31+/m1/s1
• InChIKey: MSVNZILETQYYDJ-PKKYCPKDSA-N
• XLogP: 4.16
• 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	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 176852802) is (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCOC[C@](C)(O)C4)n2)CO[C@@H](c2c(F)c(N)cc(C#CC)c2C(F)(F)F)C3)C1.

What is the InChIKey of (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 MSVNZILETQYYDJ-PKKYCPKDSA-N. The full InChI is InChI=1S/C32H37F4N5O4/c1-4-6-20-11-22(37)27(33)25(26(20)32(34,35)36)24-12-23-21(15-44-24)28(40-9-10-43-17-30(3,42)16-40)39-29(38-23)45-18-31-7-5-8-41(31)14-19(2)13-31/h11,24,42H,2,5,7-10,12-18,37H2,1,3H3/t24-,30-,31+/m1/s1.

What are the key properties of (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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?

(6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-[(7R)-7-[3-amino-2-fluoro-5-prop-1-ynyl-6-(trifluoromethyl)phenyl]-2-[[(8S)-6-methylidene-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 176852802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).