tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate

C26H29ClN4O3 — CID 123392615

IUPACtert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C1=NC(C)C=C(C)N12
InChIInChI=1S/C26H29ClN4O3/c1-15-13-16(2)31-21-12-11-19(33-6)14-20(21)22(17-7-9-18(27)10-8-17)29-23(24(31)28-15)30-25(32)34-26(3,4)5/h7-15,23H,1-6H3,(H,30,32)
InChIKeyZDOREESWQQBUGO-UHFFFAOYSA-N
MW481.00 g/mol
LogP5.56
Rot. Bonds3

About tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate

tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate (PubChem CID 123392615) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate
PubChem CID123392615
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Nametert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C1=NC(C)C=C(C)N12
InChIInChI=1S/C26H29ClN4O3/c1-15-13-16(2)31-21-12-11-19(33-6)14-20(21)22(17-7-9-18(27)10-8-17)29-23(24(31)28-15)30-25(32)34-26(3,4)5/h7-15,23H,1-6H3,(H,30,32)
InChIKeyZDOREESWQQBUGO-UHFFFAOYSA-N
XLogP5.56
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate (CID 123392615) is tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(NC(=O)OC(C)(C)C)C1=NC(C)C=C(C)N12.
What is the InChIKey of tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate?
The InChIKey is ZDOREESWQQBUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-15-13-16(2)31-21-12-11-19(33-6)14-20(21)22(17-7-9-18(27)10-8-17)29-23(24(31)28-15)30-25(32)34-26(3,4)5/h7-15,23H,1-6H3,(H,30,32).
What are the key properties of tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate?
tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate has a molecular weight of 481.00 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(4-chlorophenyl)-9-methoxy-1,3-dimethyl-3,5-dihydropyrimido[1,2-a][1,4]benzodiazepin-5-yl]carbamate is sourced from PubChem (CID 123392615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).