5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C38H44FN7O4 — CID 176852748

About 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 176852748) has the molecular formula C38H44FN7O4 and a molecular weight of 681.81 g/mol. Its IUPAC name is 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 176852748
• Molecular Formula: C38H44FN7O4
• Molecular Weight: 681.81 g/mol
• Exact Mass: 681.34
• IUPAC Name: 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)cc5C4)n2)COC(c2cc(O)cc4ccc(F)c(CC)c24)C3)C1
• InChI: InChI=1S/C38H44FN7O4/c1-5-27-30(39)9-8-24-14-26(47)16-28(34(24)27)33-17-31-29(21-49-33)35(41-37(40-31)50-22-38-10-6-12-45(38)19-23(2)18-38)44-11-7-13-46-25(20-44)15-32(42-46)36(48)43(3)4/h8-9,14-16,33,47H,2,5-7,10-13,17-22H2,1,3-4H3/t33?,38-/m0/s1
• InChIKey: DCKCFWKRKZLALY-XGAAXKDISA-N
• XLogP: 5.33
• TPSA: 109.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.81
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 176852748) is 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is C=C1CN2CCC[C@@]2(COc2nc3c(c(N4CCCn5nc(C(=O)N(C)C)cc5C4)n2)COC(c2cc(O)cc4ccc(F)c(CC)c24)C3)C1.

What is the InChIKey of 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is DCKCFWKRKZLALY-XGAAXKDISA-N. The full InChI is InChI=1S/C38H44FN7O4/c1-5-27-30(39)9-8-24-14-26(47)16-28(34(24)27)33-17-31-29(21-49-33)35(41-37(40-31)50-22-38-10-6-12-45(38)19-23(2)18-38)44-11-7-13-46-25(20-44)15-32(42-46)36(48)43(3)4/h8-9,14-16,33,47H,2,5-7,10-13,17-22H2,1,3-4H3/t33?,38-/m0/s1.

What are the key properties of 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 681.81 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-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]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 176852748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).