1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea

C17H19BrN4O3 — CID 9424317

IUPAC1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C17H19BrN4O3/c1-2-6-19-17(25)20-11-5-7-22-14(9-11)15(23)21-13-4-3-10(18)8-12(13)16(22)24/h2-4,8,11,14H,1,5-7,9H2,(H,21,23)(H2,19,20,25)/t11-,14-/m0/s1
InChIKeyWRDMYYQXNDGPIV-FZMZJTMJSA-N
MW407.27 g/mol
LogP1.86
Rot. Bonds3

About 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea

1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea (PubChem CID 9424317) has the molecular formula C17H19BrN4O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
PubChem CID9424317
Molecular FormulaC17H19BrN4O3
Molecular Weight407.27 g/mol
Exact Mass406.06
IUPAC Name1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea
SMILESC=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1
InChIInChI=1S/C17H19BrN4O3/c1-2-6-19-17(25)20-11-5-7-22-14(9-11)15(23)21-13-4-3-10(18)8-12(13)16(22)24/h2-4,8,11,14H,1,5-7,9H2,(H,21,23)(H2,19,20,25)/t11-,14-/m0/s1
InChIKeyWRDMYYQXNDGPIV-FZMZJTMJSA-N
XLogP1.86
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea?
The IUPAC name of 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea (CID 9424317) is 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea?
The canonical SMILES for 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea is C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@@H]2C1.
What is the InChIKey of 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea?
The InChIKey is WRDMYYQXNDGPIV-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H19BrN4O3/c1-2-6-19-17(25)20-11-5-7-22-14(9-11)15(23)21-13-4-3-10(18)8-12(13)16(22)24/h2-4,8,11,14H,1,5-7,9H2,(H,21,23)(H2,19,20,25)/t11-,14-/m0/s1.
What are the key properties of 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea?
1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea has a molecular weight of 407.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6aS,8S)-2-bromo-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-prop-2-enylurea is sourced from PubChem (CID 9424317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).