N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

C20H21ClN4O2 — CID 121339635

IUPACN-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1[nH]nc2c(Cl)cccc12
InChIInChI=1S/C20H21ClN4O2/c1-20(2,18-13-6-4-8-15(21)16(13)24-25-18)23-19(26)14-7-3-5-12-11-22-9-10-27-17(12)14/h3-8,22H,9-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyRRSOQZKBFQGCKX-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.36
Rot. Bonds3

About N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide

N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (PubChem CID 121339635) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.

Molecular Properties

Compound NameN-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
PubChem CID121339635
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC NameN-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
SMILESCC(C)(NC(=O)c1cccc2c1OCCNC2)c1[nH]nc2c(Cl)cccc12
InChIInChI=1S/C20H21ClN4O2/c1-20(2,18-13-6-4-8-15(21)16(13)24-25-18)23-19(26)14-7-3-5-12-11-22-9-10-27-17(12)14/h3-8,22H,9-11H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyRRSOQZKBFQGCKX-UHFFFAOYSA-N
XLogP3.36
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The IUPAC name of N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide (CID 121339635) is N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide.
What is the SMILES notation for N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The canonical SMILES for N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is CC(C)(NC(=O)c1cccc2c1OCCNC2)c1[nH]nc2c(Cl)cccc12.
What is the InChIKey of N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
The InChIKey is RRSOQZKBFQGCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-20(2,18-13-6-4-8-15(21)16(13)24-25-18)23-19(26)14-7-3-5-12-11-22-9-10-27-17(12)14/h3-8,22H,9-11H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide?
N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-2H-indazol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide is sourced from PubChem (CID 121339635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).