2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

C22H18ClN5O3 — CID 146171999

IUPAC2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@@H](C1CC1)COC2=O
InChIInChI=1S/C22H18ClN5O3/c1-28-17-5-4-12(26-15-6-7-25-20(23)14(15)9-24)8-13(17)19-18(21(28)29)22(30)31-10-16(27-19)11-2-3-11/h4-8,11,16,27H,2-3,10H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyJSQHTIYVSFGCAP-MRXNPFEDSA-N
MW435.87 g/mol
LogP3.56
Rot. Bonds3

About 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (PubChem CID 146171999) has the molecular formula C22H18ClN5O3 and a molecular weight of 435.87 g/mol. Its IUPAC name is 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
PubChem CID146171999
Molecular FormulaC22H18ClN5O3
Molecular Weight435.87 g/mol
Exact Mass435.11
IUPAC Name2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@@H](C1CC1)COC2=O
InChIInChI=1S/C22H18ClN5O3/c1-28-17-5-4-12(26-15-6-7-25-20(23)14(15)9-24)8-13(17)19-18(21(28)29)22(30)31-10-16(27-19)11-2-3-11/h4-8,11,16,27H,2-3,10H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyJSQHTIYVSFGCAP-MRXNPFEDSA-N
XLogP3.56
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile (CID 146171999) is 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile is Cn1c(=O)c2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc31)N[C@@H](C1CC1)COC2=O.
What is the InChIKey of 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
The InChIKey is JSQHTIYVSFGCAP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-28-17-5-4-12(26-15-6-7-25-20(23)14(15)9-24)8-13(17)19-18(21(28)29)22(30)31-10-16(27-19)11-2-3-11/h4-8,11,16,27H,2-3,10H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile has a molecular weight of 435.87 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 146171999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).