(E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide

C25H29N3O5 — CID 165420567

IUPAC(E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)CCCCNC2=O
InChIInChI=1S/C25H29N3O5/c1-32-19-11-12-20-22(17-19)33-16-15-27-25(31)21(9-5-6-14-26-24(20)30)28-23(29)13-10-18-7-3-2-4-8-18/h2-4,7-8,10-13,17,21H,5-6,9,14-16H2,1H3,(H,26,30)(H,27,31)(H,28,29)/b13-10+/t21-/m0/s1
InChIKeyMZSQFBPIMNBSKU-BGVYSJOJSA-N
MW451.52 g/mol
LogP2.30
Rot. Bonds4

About (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide

(E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide (PubChem CID 165420567) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide
PubChem CID165420567
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name(E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide
SMILESCOc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)CCCCNC2=O
InChIInChI=1S/C25H29N3O5/c1-32-19-11-12-20-22(17-19)33-16-15-27-25(31)21(9-5-6-14-26-24(20)30)28-23(29)13-10-18-7-3-2-4-8-18/h2-4,7-8,10-13,17,21H,5-6,9,14-16H2,1H3,(H,26,30)(H,27,31)(H,28,29)/b13-10+/t21-/m0/s1
InChIKeyMZSQFBPIMNBSKU-BGVYSJOJSA-N
XLogP2.30
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

2-methoxy-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methylpropanamide
CID 165422178
formic acid;N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]benzenesulfonamide
CID 171322828
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrrole-3-carboxamide
CID 165420051
2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
CID 165420143
2-(3,4-dichlorophenoxy)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]acetamide
CID 165420721
5-(difluoromethyl)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1H-pyrazole-3-carboxamide
CID 165422034
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-4-(1H-1,2,4-triazol-5-yl)benzamide
CID 165426150
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 165428914
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 165420363
N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 165421040
(E)-3-(3-methoxyphenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]prop-2-enamide
CID 2710172
3-methoxy-N-(2-oxoazepan-3-yl)benzamide
CID 15069514

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide (CID 165420567) is (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide is COc1ccc2c(c1)OCCNC(=O)[C@@H](NC(=O)/C=C/c1ccccc1)CCCCNC2=O.
What is the InChIKey of (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide?
The InChIKey is MZSQFBPIMNBSKU-BGVYSJOJSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-32-19-11-12-20-22(17-19)33-16-15-27-25(31)21(9-5-6-14-26-24(20)30)28-23(29)13-10-18-7-3-2-4-8-18/h2-4,7-8,10-13,17,21H,5-6,9,14-16H2,1H3,(H,26,30)(H,27,31)(H,28,29)/b13-10+/t21-/m0/s1.
What are the key properties of (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide?
(E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide has a molecular weight of 451.52 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(7S)-17-methoxy-6,13-dioxo-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(14),15,17-trien-7-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 165420567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).