N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide

C30H30FN5O2 — CID 18917522

IUPACN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)N(CCN(C)C)c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIInChI=1S/C30H30FN5O2/c1-21-10-12-24(31)17-26(21)30(38)35(16-15-33(2)3)28-13-11-22(18-32-28)29(37)36-20-25-8-6-14-34(25)19-23-7-4-5-9-27(23)36/h4-14,17-18H,15-16,19-20H2,1-3H3
InChIKeyKDNNREHHTKEGEX-UHFFFAOYSA-N
MW511.60 g/mol
LogP4.75
Rot. Bonds6

About N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide

N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide (PubChem CID 18917522) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide
PubChem CID18917522
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC NameN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)N(CCN(C)C)c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1
InChIInChI=1S/C30H30FN5O2/c1-21-10-12-24(31)17-26(21)30(38)35(16-15-33(2)3)28-13-11-22(18-32-28)29(37)36-20-25-8-6-14-34(25)19-23-7-4-5-9-27(23)36/h4-14,17-18H,15-16,19-20H2,1-3H3
InChIKeyKDNNREHHTKEGEX-UHFFFAOYSA-N
XLogP4.75
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide (CID 18917522) is N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)N(CCN(C)C)c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1.
What is the InChIKey of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide?
The InChIKey is KDNNREHHTKEGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-21-10-12-24(31)17-26(21)30(38)35(16-15-33(2)3)28-13-11-22(18-32-28)29(37)36-20-25-8-6-14-34(25)19-23-7-4-5-9-27(23)36/h4-14,17-18H,15-16,19-20H2,1-3H3.
What are the key properties of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide?
N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide has a molecular weight of 511.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-N-[2-(dimethylamino)ethyl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 18917522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).