3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide

C28H31FN4O — CID 147295182

IUPAC3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide
SMILESCc1ccnc(NC(=O)CCC2c3cn[nH]c3[C@@]3(C)CCC4c5cccc(F)c5CCC4C23)c1
InChIInChI=1S/C28H31FN4O/c1-16-11-13-30-24(14-16)32-25(34)9-8-21-22-15-31-33-27(22)28(2)12-10-18-17-4-3-5-23(29)19(17)6-7-20(18)26(21)28/h3-5,11,13-15,18,20-21,26H,6-10,12H2,1-2H3,(H,31,33)(H,30,32,34)/t18?,20?,21?,26?,28-/m0/s1
InChIKeyCUZCTXAIUXSZBO-LYYACBHZSA-N
MW458.58 g/mol
LogP5.78
Rot. Bonds4

About 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide

3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide (PubChem CID 147295182) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide
PubChem CID147295182
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC Name3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide
SMILESCc1ccnc(NC(=O)CCC2c3cn[nH]c3[C@@]3(C)CCC4c5cccc(F)c5CCC4C23)c1
InChIInChI=1S/C28H31FN4O/c1-16-11-13-30-24(14-16)32-25(34)9-8-21-22-15-31-33-27(22)28(2)12-10-18-17-4-3-5-23(29)19(17)6-7-20(18)26(21)28/h3-5,11,13-15,18,20-21,26H,6-10,12H2,1-2H3,(H,31,33)(H,30,32,34)/t18?,20?,21?,26?,28-/m0/s1
InChIKeyCUZCTXAIUXSZBO-LYYACBHZSA-N
XLogP5.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide (CID 147295182) is 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide is Cc1ccnc(NC(=O)CCC2c3cn[nH]c3[C@@]3(C)CCC4c5cccc(F)c5CCC4C23)c1.
What is the InChIKey of 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide?
The InChIKey is CUZCTXAIUXSZBO-LYYACBHZSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-16-11-13-30-24(14-16)32-25(34)9-8-21-22-15-31-33-27(22)28(2)12-10-18-17-4-3-5-23(29)19(17)6-7-20(18)26(21)28/h3-5,11,13-15,18,20-21,26H,6-10,12H2,1-2H3,(H,31,33)(H,30,32,34)/t18?,20?,21?,26?,28-/m0/s1.
What are the key properties of 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide?
3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide has a molecular weight of 458.58 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,9S)-17-fluoro-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-(4-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 147295182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).