(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

C27H33ClN4O4 — CID 138577838

IUPAC(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2cccc3[nH]cnc23)CCO1
InChIInChI=1S/C27H33ClN4O4/c1-18(2)13-32(14-19-11-21(28)26-23(12-19)34-8-4-9-36-26)27(33)24-16-31(7-10-35-24)15-20-5-3-6-22-25(20)30-17-29-22/h3,5-6,11-12,17-18,24H,4,7-10,13-16H2,1-2H3,(H,29,30)/t24-/m1/s1
InChIKeyQGZNVUJOSDSAHH-XMMPIXPASA-N
MW513.04 g/mol
LogP4.26
Rot. Bonds7

About (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide

(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (PubChem CID 138577838) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
PubChem CID138577838
Molecular FormulaC27H33ClN4O4
Molecular Weight513.04 g/mol
Exact Mass512.22
IUPAC Name(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2cccc3[nH]cnc23)CCO1
InChIInChI=1S/C27H33ClN4O4/c1-18(2)13-32(14-19-11-21(28)26-23(12-19)34-8-4-9-36-26)27(33)24-16-31(7-10-35-24)15-20-5-3-6-22-25(20)30-17-29-22/h3,5-6,11-12,17-18,24H,4,7-10,13-16H2,1-2H3,(H,29,30)/t24-/m1/s1
InChIKeyQGZNVUJOSDSAHH-XMMPIXPASA-N
XLogP4.26
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.04
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The IUPAC name of (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide (CID 138577838) is (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide.
What is the SMILES notation for (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The canonical SMILES for (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@H]1CN(Cc2cccc3[nH]cnc23)CCO1.
What is the InChIKey of (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
The InChIKey is QGZNVUJOSDSAHH-XMMPIXPASA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-18(2)13-32(14-19-11-21(28)26-23(12-19)34-8-4-9-36-26)27(33)24-16-31(7-10-35-24)15-20-5-3-6-22-25(20)30-17-29-22/h3,5-6,11-12,17-18,24H,4,7-10,13-16H2,1-2H3,(H,29,30)/t24-/m1/s1.
What are the key properties of (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide?
(2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide has a molecular weight of 513.04 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1H-benzimidazol-4-ylmethyl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)morpholine-2-carboxamide is sourced from PubChem (CID 138577838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).