2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid

C25H22ClN3O5 — CID 22903534

IUPAC2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)cn1
InChIInChI=1S/C25H22ClN3O5/c26-18-9-10-20-16(13-18)5-3-4-12-29(20)25(33)17-8-11-22(27-14-17)28-24(32)19-6-1-2-7-21(19)34-15-23(30)31/h1-2,6-11,13-14H,3-5,12,15H2,(H,30,31)(H,27,28,32)
InChIKeyPXWVIJZTCYQQTO-UHFFFAOYSA-N
MW479.92 g/mol
LogP4.43
Rot. Bonds6

About 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid

2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid (PubChem CID 22903534) has the molecular formula C25H22ClN3O5 and a molecular weight of 479.92 g/mol. Its IUPAC name is 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid
PubChem CID22903534
Molecular FormulaC25H22ClN3O5
Molecular Weight479.92 g/mol
Exact Mass479.12
IUPAC Name2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)cn1
InChIInChI=1S/C25H22ClN3O5/c26-18-9-10-20-16(13-18)5-3-4-12-29(20)25(33)17-8-11-22(27-14-17)28-24(32)19-6-1-2-7-21(19)34-15-23(30)31/h1-2,6-11,13-14H,3-5,12,15H2,(H,30,31)(H,27,28,32)
InChIKeyPXWVIJZTCYQQTO-UHFFFAOYSA-N
XLogP4.43
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.92
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid (CID 22903534) is 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid is O=C(O)COc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)cn1.
What is the InChIKey of 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid?
The InChIKey is PXWVIJZTCYQQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5/c26-18-9-10-20-16(13-18)5-3-4-12-29(20)25(33)17-8-11-22(27-14-17)28-24(32)19-6-1-2-7-21(19)34-15-23(30)31/h1-2,6-11,13-14H,3-5,12,15H2,(H,30,31)(H,27,28,32).
What are the key properties of 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid?
2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid has a molecular weight of 479.92 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-2-pyridinyl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 22903534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).