tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

C33H41FN4O4 — CID 123898843

IUPACtert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H41FN4O4/c1-5-16-37(19-8-15-34)31(40)27-20-26-14-13-25(21-28(26)35-29(22-27)36-32(41)42-33(2,3)4)23-9-11-24(12-10-23)30(39)38-17-6-7-18-38/h9-14,20-21H,5-8,15-19,22H2,1-4H3,(H,35,36,41)
InChIKeyZYYUXYOAGJLZAL-UHFFFAOYSA-N
MW576.71 g/mol
LogP6.53
Rot. Bonds8

About tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate

tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (PubChem CID 123898843) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
PubChem CID123898843
Molecular FormulaC33H41FN4O4
Molecular Weight576.71 g/mol
Exact Mass576.31
IUPAC Nametert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate
SMILESCCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C33H41FN4O4/c1-5-16-37(19-8-15-34)31(40)27-20-26-14-13-25(21-28(26)35-29(22-27)36-32(41)42-33(2,3)4)23-9-11-24(12-10-23)30(39)38-17-6-7-18-38/h9-14,20-21H,5-8,15-19,22H2,1-4H3,(H,35,36,41)
InChIKeyZYYUXYOAGJLZAL-UHFFFAOYSA-N
XLogP6.53
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate (CID 123898843) is tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is CCCN(CCCF)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
The InChIKey is ZYYUXYOAGJLZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O4/c1-5-16-37(19-8-15-34)31(40)27-20-26-14-13-25(21-28(26)35-29(22-27)36-32(41)42-33(2,3)4)23-9-11-24(12-10-23)30(39)38-17-6-7-18-38/h9-14,20-21H,5-8,15-19,22H2,1-4H3,(H,35,36,41).
What are the key properties of tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate?
tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate has a molecular weight of 576.71 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-fluoropropyl(propyl)carbamoyl]-8-[4-(pyrrolidine-1-carbonyl)phenyl]-3H-1-benzazepin-2-yl]carbamate is sourced from PubChem (CID 123898843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).