N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C27H24Cl2N8O2 — CID 137092698

About N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 137092698) has the molecular formula C27H24Cl2N8O2 and a molecular weight of 563.45 g/mol. Its IUPAC name is N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 137092698
• Molecular Formula: C27H24Cl2N8O2
• Molecular Weight: 563.45 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: C[C@@H]1C=CCCc2nc(c(Cl)[nH]2)-c2c(NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)cccc2NC(=O)C1
• InChI: InChI=1S/C27H24Cl2N8O2/c1-16-5-2-3-8-22-33-26(27(29)34-22)25-19(6-4-7-20(25)32-24(39)13-16)31-23(38)12-9-17-14-18(28)10-11-21(17)37-15-30-35-36-37/h2,4-7,9-12,14-16H,3,8,13H2,1H3,(H,31,38)(H,32,39)(H,33,34)/t16-/m1/s1
• InChIKey: CHANBLJCHCRGAJ-MRXNPFEDSA-N
• XLogP: 5.48
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.45
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 137092698) is N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is C[C@@H]1C=CCCc2nc(c(Cl)[nH]2)-c2c(NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)cccc2NC(=O)C1.

What is the InChIKey of N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is CHANBLJCHCRGAJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H24Cl2N8O2/c1-16-5-2-3-8-22-33-26(27(29)34-22)25-19(6-4-7-20(25)32-24(39)13-16)31-23(38)12-9-17-14-18(28)10-11-21(17)37-15-30-35-36-37/h2,4-7,9-12,14-16H,3,8,13H2,1H3,(H,31,38)(H,32,39)(H,33,34)/t16-/m1/s1.

What are the key properties of N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 563.45 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(11S)-18-chloro-11-methyl-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-3-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 137092698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).