(1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

C27H28FN5O3 — CID 54663826

About (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

(1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (PubChem CID 54663826) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• PubChem CID: 54663826
• Molecular Formula: C27H28FN5O3
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.22
• IUPAC Name: (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
• SMILES: O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2Cc1cncnc1
• InChI: InChI=1S/C27H28FN5O3/c28-21-4-2-1-3-18(21)19-7-8-22-25-24(26(35)31-11-16-5-6-16)20(14-34)23(13-33(22)27(19)36)32(25)12-17-9-29-15-30-10-17/h1-4,7-10,15-16,20,23-25,34H,5-6,11-14H2,(H,31,35)/t20-,23-,24+,25+/m1/s1
• InChIKey: CDPCGSCOLSGWHX-GATIMQMVSA-N
• XLogP: 2.13
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide (CID 54663826) is (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is O=C(NCC1CC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2Cc1cncnc1.

What is the InChIKey of (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

The InChIKey is CDPCGSCOLSGWHX-GATIMQMVSA-N. The full InChI is InChI=1S/C27H28FN5O3/c28-21-4-2-1-3-18(21)19-7-8-22-25-24(26(35)31-11-16-5-6-16)20(14-34)23(13-33(22)27(19)36)32(25)12-17-9-29-15-30-10-17/h1-4,7-10,15-16,20,23-25,34H,5-6,11-14H2,(H,31,35)/t20-,23-,24+,25+/m1/s1.

What are the key properties of (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide?

(1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,10S,11S)-N-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-12-(pyrimidin-5-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide is sourced from PubChem (CID 54663826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).