tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H44ClN3O7 — CID 166010135

IUPACtert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN1c2ccccc2C(=O)N(CCOC2CCCCO2)c2ccc(Cl)cc21)C(=O)OC(C)(C)C
InChIInChI=1S/C33H44ClN3O7/c1-32(2,3)43-30(39)37(31(40)44-33(4,5)6)18-11-17-35-25-13-8-7-12-24(25)29(38)36(26-16-15-23(34)22-27(26)35)19-21-42-28-14-9-10-20-41-28/h7-8,12-13,15-16,22,28H,9-11,14,17-21H2,1-6H3
InChIKeyYNHQTTQUJLATMP-UHFFFAOYSA-N
MW630.18 g/mol
LogP7.54
Rot. Bonds8

About tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 166010135) has the molecular formula C33H44ClN3O7 and a molecular weight of 630.18 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID166010135
Molecular FormulaC33H44ClN3O7
Molecular Weight630.18 g/mol
Exact Mass629.29
IUPAC Nametert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN1c2ccccc2C(=O)N(CCOC2CCCCO2)c2ccc(Cl)cc21)C(=O)OC(C)(C)C
InChIInChI=1S/C33H44ClN3O7/c1-32(2,3)43-30(39)37(31(40)44-33(4,5)6)18-11-17-35-25-13-8-7-12-24(25)29(38)36(26-16-15-23(34)22-27(26)35)19-21-42-28-14-9-10-20-41-28/h7-8,12-13,15-16,22,28H,9-11,14,17-21H2,1-6H3
InChIKeyYNHQTTQUJLATMP-UHFFFAOYSA-N
XLogP7.54
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.18
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

4-(2-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175709578
tert-butyl N-[4-(9-chloro-5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010077
4-[2-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175709564
tert-butyl N-[4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 166010167
4-[9-chloro-5-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]butyl-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 175709549
11-(3-aminopropyl)-2-chloro-5-(2-hydroxyethyl)benzo[b][1,4]benzodiazepin-6-one
CID 155368170
1-[2-(oxan-2-yloxy)ethyl]-3H-indol-2-one
CID 77211492
2-[1-[2-(oxan-2-yloxy)ethyl]-2-oxo-5-phenyl-4,5-dihydro-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
CID 70366070
2-chloro-5-[2-(dimethylamino)ethyl]-11-methylbenzo[b][1,4]benzodiazepin-6-one;hydrochloride
CID 138398212
11-(4-aminobutyl)-9-chloro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]benzo[b][1,4]benzodiazepin-6-one
CID 155368234
6-(1,3-dioxoisoindol-2-yl)hexyl (2R)-oxolane-2-carboxylate
CID 166185241
6-(1,3-dioxoisoindol-2-yl)hexyl (2S)-oxolane-2-carboxylate
CID 166190465

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 166010135) is tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCCN1c2ccccc2C(=O)N(CCOC2CCCCO2)c2ccc(Cl)cc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is YNHQTTQUJLATMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O7/c1-32(2,3)43-30(39)37(31(40)44-33(4,5)6)18-11-17-35-25-13-8-7-12-24(25)29(38)36(26-16-15-23(34)22-27(26)35)19-21-42-28-14-9-10-20-41-28/h7-8,12-13,15-16,22,28H,9-11,14,17-21H2,1-6H3.
What are the key properties of tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 630.18 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-chloro-5-[2-(oxan-2-yloxy)ethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]propyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 166010135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).