methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C30H32Cl2N6O6 — CID 166955378

IUPACmethyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N(C)CCCC1OC(=O)Nc3ccc(Cl)cc31)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C30H32Cl2N6O6/c1-38(13-5-7-23-20-14-16(31)9-12-21(20)35-30(42)44-23)28(40)19-6-3-4-8-24(39)34-22-15-17(33-29(41)43-2)10-11-18(22)25-26(32)37-27(19)36-25/h9-12,14-15,19,23H,3-8,13H2,1-2H3,(H,33,41)(H,34,39)(H,35,42)(H,36,37)
InChIKeyOFBZPJNASYFSQA-UHFFFAOYSA-N
MW643.53 g/mol
LogP6.70
Rot. Bonds6

About methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 166955378) has the molecular formula C30H32Cl2N6O6 and a molecular weight of 643.53 g/mol. Its IUPAC name is methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
PubChem CID166955378
Molecular FormulaC30H32Cl2N6O6
Molecular Weight643.53 g/mol
Exact Mass642.18
IUPAC Namemethyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N(C)CCCC1OC(=O)Nc3ccc(Cl)cc31)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C30H32Cl2N6O6/c1-38(13-5-7-23-20-14-16(31)9-12-21(20)35-30(42)44-23)28(40)19-6-3-4-8-24(39)34-22-15-17(33-29(41)43-2)10-11-18(22)25-26(32)37-27(19)36-25/h9-12,14-15,19,23H,3-8,13H2,1-2H3,(H,33,41)(H,34,39)(H,35,42)(H,36,37)
InChIKeyOFBZPJNASYFSQA-UHFFFAOYSA-N
XLogP6.70
TPSA154.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.53
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 166955378) is methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N(C)CCCC1OC(=O)Nc3ccc(Cl)cc31)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
The InChIKey is OFBZPJNASYFSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N6O6/c1-38(13-5-7-23-20-14-16(31)9-12-21(20)35-30(42)44-23)28(40)19-6-3-4-8-24(39)34-22-15-17(33-29(41)43-2)10-11-18(22)25-26(32)37-27(19)36-25/h9-12,14-15,19,23H,3-8,13H2,1-2H3,(H,33,41)(H,34,39)(H,35,42)(H,36,37).
What are the key properties of methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?
methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 643.53 g/mol, XLogP of 6.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[17-chloro-14-[3-(6-chloro-2-oxo-1,4-dihydro-3,1-benzoxazin-4-yl)propyl-methylcarbamoyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 166955378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).