cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C25H22FN3O4 — CID 66768944

IUPACcyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESNC(=O)C1CN(C(=O)c2ccc(F)cc2)C=C(C(=O)OCC2CC2)c2[nH]c3ccccc3c21
InChIInChI=1S/C25H22FN3O4/c26-16-9-7-15(8-10-16)24(31)29-11-18(23(27)30)21-17-3-1-2-4-20(17)28-22(21)19(12-29)25(32)33-13-14-5-6-14/h1-4,7-10,12,14,18,28H,5-6,11,13H2,(H2,27,30)
InChIKeyVKRLMBPOQQGKOJ-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.33
Rot. Bonds5

About cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66768944) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66768944
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Namecyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESNC(=O)C1CN(C(=O)c2ccc(F)cc2)C=C(C(=O)OCC2CC2)c2[nH]c3ccccc3c21
InChIInChI=1S/C25H22FN3O4/c26-16-9-7-15(8-10-16)24(31)29-11-18(23(27)30)21-17-3-1-2-4-20(17)28-22(21)19(12-29)25(32)33-13-14-5-6-14/h1-4,7-10,12,14,18,28H,5-6,11,13H2,(H2,27,30)
InChIKeyVKRLMBPOQQGKOJ-UHFFFAOYSA-N
XLogP3.33
TPSA105.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66768944) is cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is NC(=O)C1CN(C(=O)c2ccc(F)cc2)C=C(C(=O)OCC2CC2)c2[nH]c3ccccc3c21.
What is the InChIKey of cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is VKRLMBPOQQGKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c26-16-9-7-15(8-10-16)24(31)29-11-18(23(27)30)21-17-3-1-2-4-20(17)28-22(21)19(12-29)25(32)33-13-14-5-6-14/h1-4,7-10,12,14,18,28H,5-6,11,13H2,(H2,27,30).
What are the key properties of cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 447.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-carbamoyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66768944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).