N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide

C19H15ClFN3O3 — CID 11941505

IUPACN-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
SMILESO=C(N[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]12)c1cccc(F)c1
InChIInChI=1S/C19H15ClFN3O3/c20-11-4-5-13-15(9-11)23-18(26)16-14(6-7-24(16)19(13)27)22-17(25)10-2-1-3-12(21)8-10/h1-5,8-9,14,16H,6-7H2,(H,22,25)(H,23,26)/t14-,16-/m0/s1
InChIKeySFTGKDAKMDBQAI-HOCLYGCPSA-N
MW387.80 g/mol
LogP2.44
Rot. Bonds2

About N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide

N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide (PubChem CID 11941505) has the molecular formula C19H15ClFN3O3 and a molecular weight of 387.80 g/mol. Its IUPAC name is N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
PubChem CID11941505
Molecular FormulaC19H15ClFN3O3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC NameN-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide
SMILESO=C(N[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]12)c1cccc(F)c1
InChIInChI=1S/C19H15ClFN3O3/c20-11-4-5-13-15(9-11)23-18(26)16-14(6-7-24(16)19(13)27)22-17(25)10-2-1-3-12(21)8-10/h1-5,8-9,14,16H,6-7H2,(H,22,25)(H,23,26)/t14-,16-/m0/s1
InChIKeySFTGKDAKMDBQAI-HOCLYGCPSA-N
XLogP2.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide?
The IUPAC name of N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide (CID 11941505) is N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide?
The canonical SMILES for N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide is O=C(N[C@H]1CCN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]12)c1cccc(F)c1.
What is the InChIKey of N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide?
The InChIKey is SFTGKDAKMDBQAI-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H15ClFN3O3/c20-11-4-5-13-15(9-11)23-18(26)16-14(6-7-24(16)19(13)27)22-17(25)10-2-1-3-12(21)8-10/h1-5,8-9,14,16H,6-7H2,(H,22,25)(H,23,26)/t14-,16-/m0/s1.
What are the key properties of N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide?
N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide has a molecular weight of 387.80 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS,7S)-3-chloro-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-fluorobenzamide is sourced from PubChem (CID 11941505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).