(6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C26H24ClN3O5 — CID 139417654

IUPAC(6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC#C/C=C\C1=C(C)C[C@H]2CNc3cc(OCc4cc(CCl)cc([N+](=O)[O-])c4)c(OC)cc3C(=O)N12
InChIInChI=1S/C26H24ClN3O5/c1-4-5-6-23-16(2)7-20-14-28-22-12-25(24(34-3)11-21(22)26(31)29(20)23)35-15-18-8-17(13-27)9-19(10-18)30(32)33/h1,5-6,8-12,20,28H,7,13-15H2,2-3H3/b6-5-/t20-/m0/s1
InChIKeyHXICZXMYCCIUSO-PRPIBZDOSA-N
MW493.95 g/mol
LogP5.02
Rot. Bonds7

About (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 139417654) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID139417654
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC Name(6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESC#C/C=C\C1=C(C)C[C@H]2CNc3cc(OCc4cc(CCl)cc([N+](=O)[O-])c4)c(OC)cc3C(=O)N12
InChIInChI=1S/C26H24ClN3O5/c1-4-5-6-23-16(2)7-20-14-28-22-12-25(24(34-3)11-21(22)26(31)29(20)23)35-15-18-8-17(13-27)9-19(10-18)30(32)33/h1,5-6,8-12,20,28H,7,13-15H2,2-3H3/b6-5-/t20-/m0/s1
InChIKeyHXICZXMYCCIUSO-PRPIBZDOSA-N
XLogP5.02
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.95
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 139417654) is (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is C#C/C=C\C1=C(C)C[C@H]2CNc3cc(OCc4cc(CCl)cc([N+](=O)[O-])c4)c(OC)cc3C(=O)N12.
What is the InChIKey of (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is HXICZXMYCCIUSO-PRPIBZDOSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-4-5-6-23-16(2)7-20-14-28-22-12-25(24(34-3)11-21(22)26(31)29(20)23)35-15-18-8-17(13-27)9-19(10-18)30(32)33/h1,5-6,8-12,20,28H,7,13-15H2,2-3H3/b6-5-/t20-/m0/s1.
What are the key properties of (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 493.95 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-9-[(Z)-but-1-en-3-ynyl]-3-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-2-methoxy-8-methyl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 139417654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).