5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine

C23H21ClFN5O — CID 171833403

IUPAC5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
SMILESCc1ccc2c(ccn2-c2cc(Cl)c3c(c2)CN(Cc2cnc(N)nc2)CCO3)c1F
InChIInChI=1S/C23H21ClFN5O/c1-14-2-3-20-18(21(14)25)4-5-30(20)17-8-16-13-29(6-7-31-22(16)19(24)9-17)12-15-10-27-23(26)28-11-15/h2-5,8-11H,6-7,12-13H2,1H3,(H2,26,27,28)
InChIKeyPUYDPQDACGGTAF-UHFFFAOYSA-N
MW437.91 g/mol
LogP4.50
Rot. Bonds3

About 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine

5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine (PubChem CID 171833403) has the molecular formula C23H21ClFN5O and a molecular weight of 437.91 g/mol. Its IUPAC name is 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
PubChem CID171833403
Molecular FormulaC23H21ClFN5O
Molecular Weight437.91 g/mol
Exact Mass437.14
IUPAC Name5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine
SMILESCc1ccc2c(ccn2-c2cc(Cl)c3c(c2)CN(Cc2cnc(N)nc2)CCO3)c1F
InChIInChI=1S/C23H21ClFN5O/c1-14-2-3-20-18(21(14)25)4-5-30(20)17-8-16-13-29(6-7-31-22(16)19(24)9-17)12-15-10-27-23(26)28-11-15/h2-5,8-11H,6-7,12-13H2,1H3,(H2,26,27,28)
InChIKeyPUYDPQDACGGTAF-UHFFFAOYSA-N
XLogP4.50
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine with MolForge

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Related Compounds

9-chloro-7-(5-fluoroindol-1-yl)-4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553397
9-chloro-4-[(2-methoxypyrimidin-5-yl)methyl]-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553034
9-chloro-7-(5,6-difluoroindol-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166553202
4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridin-2-amine
CID 166553239
2-[5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]acetonitrile
CID 166552977
[5-[[9-chloro-7-(5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 167276555
[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanamine
CID 166553358
9-chloro-7-(5-chloropyrrolo[2,3-c]pyridin-1-yl)-4-[(2-methoxypyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 166552909
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-1H-pyrimidin-2-one
CID 166553052
5-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-methylpyridazin-3-one
CID 171833462
[4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-pyridinyl]methanol
CID 166552859
methyl 4-[[9-chloro-7-(5-fluoroindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyridine-2-carboxylate
CID 166553243

Frequently Asked Questions

What is the IUPAC name of 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine (CID 171833403) is 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine is Cc1ccc2c(ccn2-c2cc(Cl)c3c(c2)CN(Cc2cnc(N)nc2)CCO3)c1F.
What is the InChIKey of 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine?
The InChIKey is PUYDPQDACGGTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O/c1-14-2-3-20-18(21(14)25)4-5-30(20)17-8-16-13-29(6-7-31-22(16)19(24)9-17)12-15-10-27-23(26)28-11-15/h2-5,8-11H,6-7,12-13H2,1H3,(H2,26,27,28).
What are the key properties of 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine?
5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine has a molecular weight of 437.91 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[9-chloro-7-(4-fluoro-5-methylindol-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 171833403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).