(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

C26H21N3O2 — CID 7094983

IUPAC(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C26H21N3O2/c30-25(27-15-16-8-2-1-3-9-16)22-14-20-17-10-6-7-13-21(17)28-23(20)24-18-11-4-5-12-19(18)26(31)29(22)24/h1-13,22,24,28H,14-15H2,(H,27,30)/t22-,24-/m0/s1
InChIKeyVPYBFLRKPGJWAB-UPVQGACJSA-N
MW407.47 g/mol
LogP3.95
Rot. Bonds3

About (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide

(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (PubChem CID 7094983) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.

Molecular Properties

Compound Name(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
PubChem CID7094983
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
SMILESO=C(NCc1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21
InChIInChI=1S/C26H21N3O2/c30-25(27-15-16-8-2-1-3-9-16)22-14-20-17-10-6-7-13-21(17)28-23(20)24-18-11-4-5-12-19(18)26(31)29(22)24/h1-13,22,24,28H,14-15H2,(H,27,30)/t22-,24-/m0/s1
InChIKeyVPYBFLRKPGJWAB-UPVQGACJSA-N
XLogP3.95
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide with MolForge

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Related Compounds

N-[(3-methoxyphenyl)methyl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4965050
N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4838975
(2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40825315
9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylic acid
CID 3602824
(2R,11S)-N-[(2S)-1-(benzylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 95373689
(2R,11S)-9-oxo-N-[(1R)-1-phenylethyl]-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094431
(2S,11S)-9-oxo-N-(3-propan-2-yloxypropyl)-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7095320
(2R,11S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 92508457
(2S,11S)-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 95374092
N-[1-(3-methylbutylamino)-1-oxopropan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4967937
(2R)-2-[[(2S)-4-methyl-2-[[(2S,11S)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 40825352
N-[1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 73256459

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The IUPAC name of (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide (CID 7094983) is (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide.
What is the SMILES notation for (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The canonical SMILES for (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is O=C(NCc1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21.
What is the InChIKey of (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
The InChIKey is VPYBFLRKPGJWAB-UPVQGACJSA-N. The full InChI is InChI=1S/C26H21N3O2/c30-25(27-15-16-8-2-1-3-9-16)22-14-20-17-10-6-7-13-21(17)28-23(20)24-18-11-4-5-12-19(18)26(31)29(22)24/h1-13,22,24,28H,14-15H2,(H,27,30)/t22-,24-/m0/s1.
What are the key properties of (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide?
(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide is sourced from PubChem (CID 7094983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).