methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate

About methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate (PubChem CID 135256520) has the molecular formula C32H33BrClFN4O4 and a molecular weight of 672.00 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate
PubChem CID	135256520
Molecular Formula	C32H33BrClFN4O4
Molecular Weight	672.00 g/mol
Exact Mass	670.14
IUPAC Name	methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate
SMILES	COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NCCC(=O)c1c(Br)ccc(Cl)c1F)c1cc-2c2c(n1)CCC2
InChI	InChI=1S/C32H33BrClFN4O4/c1-17-5-3-8-25(36-14-13-28(40)29-22(33)11-12-23(34)30(29)35)27-16-21(19-6-4-7-24(19)38-27)20-10-9-18(37-32(42)43-2)15-26(20)39-31(17)41/h9-12,15-17,25,36H,3-8,13-14H2,1-2H3,(H,37,42)(H,39,41)/t17-,25+/m1/s1
InChIKey	TWZUVFKDLHBUPR-NSYGIPOTSA-N
XLogP	7.63
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.00
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate (CID 135256520) is methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NCCC(=O)c1c(Br)ccc(Cl)c1F)c1cc-2c2c(n1)CCC2.

What is the InChIKey of methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate?

The InChIKey is TWZUVFKDLHBUPR-NSYGIPOTSA-N. The full InChI is InChI=1S/C32H33BrClFN4O4/c1-17-5-3-8-25(36-14-13-28(40)29-22(33)11-12-23(34)30(29)35)27-16-21(19-6-4-7-24(19)38-27)20-10-9-18(37-32(42)43-2)15-26(20)39-31(17)41/h9-12,15-17,25,36H,3-8,13-14H2,1-2H3,(H,37,42)(H,39,41)/t17-,25+/m1/s1.

What are the key properties of methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate?

methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate has a molecular weight of 672.00 g/mol, XLogP of 7.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14S)-14-[[3-(6-bromo-3-chloro-2-fluorophenyl)-3-oxopropyl]amino]-10-methyl-9-oxo-8,16-diazatetracyclo[13.6.1.02,7.017,21]docosa-1(22),2(7),3,5,15,17(21)-hexaen-5-yl]carbamate is sourced from PubChem (CID 135256520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).