N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

C26H21Cl2FN8O2 — CID 123944403

About N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide

N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 123944403) has the molecular formula C26H21Cl2FN8O2 and a molecular weight of 567.41 g/mol. Its IUPAC name is N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 123944403
• Molecular Formula: C26H21Cl2FN8O2
• Molecular Weight: 567.41 g/mol
• Exact Mass: 566.11
• IUPAC Name: N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCC(=O)Nc2ccc(F)cc2-c2nc1[nH]c2Cl
• InChI: InChI=1S/C26H21Cl2FN8O2/c27-16-7-10-21(37-14-30-35-36-37)15(12-16)6-11-23(39)32-20-4-2-1-3-5-22(38)31-19-9-8-17(29)13-18(19)24-25(28)34-26(20)33-24/h1-2,6-14,20H,3-5H2,(H,31,38)(H,32,39)(H,33,34)/t20-/m0/s1
• InChIKey: UXEZORHLOOFVFB-FQEVSTJZSA-N
• XLogP: 5.05
• 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	567.41
LogP ≤ 5	5.05
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-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 123944403) is N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is O=C(C=Cc1cc(Cl)ccc1-n1cnnn1)N[C@H]1CC=CCCC(=O)Nc2ccc(F)cc2-c2nc1[nH]c2Cl.

What is the InChIKey of N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is UXEZORHLOOFVFB-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21Cl2FN8O2/c27-16-7-10-21(37-14-30-35-36-37)15(12-16)6-11-23(39)32-20-4-2-1-3-5-22(38)31-19-9-8-17(29)13-18(19)24-25(28)34-26(20)33-24/h1-2,6-14,20H,3-5H2,(H,31,38)(H,32,39)(H,33,34)/t20-/m0/s1.

What are the key properties of N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide?

N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 567.41 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(15S)-18-chloro-4-fluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-15-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 123944403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).