(2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C27H30FN5O3 — CID 70670463

IUPAC(2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OC[C@@H]2CC(C)C
InChIInChI=1S/C27H30FN5O3/c1-15(2)11-17-13-36-27-24(30-9-6-10-32-14-31-19-7-4-5-8-20(19)32)22(28)23(29)21-25(27)33(17)12-18(16(3)34)26(21)35/h4-5,7-8,12,14-15,17,30H,6,9-11,13,29H2,1-3H3/t17-/m0/s1
InChIKeyNEOOLACVQPZVHC-KRWDZBQOSA-N
MW491.57 g/mol
LogP4.76
Rot. Bonds8

About (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

(2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 70670463) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

Compound Name(2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
PubChem CID70670463
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name(2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
SMILESCC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OC[C@@H]2CC(C)C
InChIInChI=1S/C27H30FN5O3/c1-15(2)11-17-13-36-27-24(30-9-6-10-32-14-31-19-7-4-5-8-20(19)32)22(28)23(29)21-25(27)33(17)12-18(16(3)34)26(21)35/h4-5,7-8,12,14-15,17,30H,6,9-11,13,29H2,1-3H3/t17-/m0/s1
InChIKeyNEOOLACVQPZVHC-KRWDZBQOSA-N
XLogP4.76
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The IUPAC name of (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 70670463) is (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.
What is the SMILES notation for (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The canonical SMILES for (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is CC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OC[C@@H]2CC(C)C.
What is the InChIKey of (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
The InChIKey is NEOOLACVQPZVHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-15(2)11-17-13-36-27-24(30-9-6-10-32-14-31-19-7-4-5-8-20(19)32)22(28)23(29)21-25(27)33(17)12-18(16(3)34)26(21)35/h4-5,7-8,12,14-15,17,30H,6,9-11,13,29H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?
(2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 491.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluoro-2-(2-methylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 70670463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).