3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide

C27H28ClFN4O — CID 154927814

About 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide

3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide (PubChem CID 154927814) has the molecular formula C27H28ClFN4O and a molecular weight of 479.00 g/mol. Its IUPAC name is 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide
• PubChem CID: 154927814
• Molecular Formula: C27H28ClFN4O
• Molecular Weight: 479.00 g/mol
• Exact Mass: 478.19
• IUPAC Name: 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide
• SMILES: C[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCC(=O)Nc1ncccc1F)c1cn[nH]c12
• InChI: InChI=1S/C27H28ClFN4O/c1-27-11-10-18-17-7-5-16(28)13-15(17)4-6-19(18)24(27)20(21-14-31-33-25(21)27)8-9-23(34)32-26-22(29)3-2-12-30-26/h2-3,5,7,12-14,18-20,24H,4,6,8-11H2,1H3,(H,31,33)(H,30,32,34)/t18?,19?,20?,24?,27-/m0/s1
• InChIKey: PZFCJHRDRWOYKY-FYIYAQEMSA-N
• XLogP: 6.13
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.00
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide?

The IUPAC name of 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide (CID 154927814) is 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide.

What is the SMILES notation for 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide?

The canonical SMILES for 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide is C[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCC(=O)Nc1ncccc1F)c1cn[nH]c12.

What is the InChIKey of 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide?

The InChIKey is PZFCJHRDRWOYKY-FYIYAQEMSA-N. The full InChI is InChI=1S/C27H28ClFN4O/c1-27-11-10-18-17-7-5-16(28)13-15(17)4-6-19(18)24(27)20(21-14-31-33-25(21)27)8-9-23(34)32-26-22(29)3-2-12-30-26/h2-3,5,7,12-14,18-20,24H,4,6,8-11H2,1H3,(H,31,33)(H,30,32,34)/t18?,19?,20?,24?,27-/m0/s1.

What are the key properties of 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide?

3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide has a molecular weight of 479.00 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,9S)-16-chloro-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,13(18),14,16-pentaen-3-yl]-N-(3-fluoro-2-pyridinyl)propanamide is sourced from PubChem (CID 154927814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).