(2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

C20H23F2N3O2 — CID 146191436

IUPAC(2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESNc1ccc2c(c1)c1c(c(=O)n2CC2CC(F)(F)C2)OCC[C@H](C2CC2)N1
InChIInChI=1S/C20H23F2N3O2/c21-20(22)8-11(9-20)10-25-16-4-3-13(23)7-14(16)17-18(19(25)26)27-6-5-15(24-17)12-1-2-12/h3-4,7,11-12,15,24H,1-2,5-6,8-10,23H2/t15-/m1/s1
InChIKeyJPMBPNHHTMSEDP-OAHLLOKOSA-N
MW375.42 g/mol
LogP3.60
Rot. Bonds3

About (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one

(2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 146191436) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

Compound Name(2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
PubChem CID146191436
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name(2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
SMILESNc1ccc2c(c1)c1c(c(=O)n2CC2CC(F)(F)C2)OCC[C@H](C2CC2)N1
InChIInChI=1S/C20H23F2N3O2/c21-20(22)8-11(9-20)10-25-16-4-3-13(23)7-14(16)17-18(19(25)26)27-6-5-15(24-17)12-1-2-12/h3-4,7,11-12,15,24H,1-2,5-6,8-10,23H2/t15-/m1/s1
InChIKeyJPMBPNHHTMSEDP-OAHLLOKOSA-N
XLogP3.60
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-amino-2-[cyclobutylmethyl(cyclopropyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 69509295
(2R)-3-amino-2-[cyclobutyl(cyclopropylmethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 69509463
(2S)-3-amino-2-[cyclobutylmethyl(cyclopropylmethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 69509552
(2S)-3-amino-2-[cyclobutyl(cyclopropylmethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 69509569
(2R)-3-amino-2-[cyclobutyl(cyclopropylmethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 69509708
(2S)-3-amino-2-[cyclobutyl(cyclopropylmethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 69509738
(2R)-3-amino-2-[cyclobutylmethyl(cyclopropylmethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 69509791
(2S)-3-amino-2-[cyclobutylmethyl(cyclopropyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 69509813
(2S)-3-amino-2-[cyclobutyl(cyclopropyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 69509852
(2S)-3-amino-2-[cyclobutyl(cyclopropylmethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 69509895
(2S)-3-amino-2-[cyclobutylmethyl(cyclopropylmethyl)amino]-N-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 69509937
(2R)-3-amino-2-[cyclobutylmethyl(cyclopropyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 69510014

Frequently Asked Questions

What is the IUPAC name of (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The IUPAC name of (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 146191436) is (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one.
What is the SMILES notation for (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The canonical SMILES for (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is Nc1ccc2c(c1)c1c(c(=O)n2CC2CC(F)(F)C2)OCC[C@H](C2CC2)N1.
What is the InChIKey of (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
The InChIKey is JPMBPNHHTMSEDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c21-20(22)8-11(9-20)10-25-16-4-3-13(23)7-14(16)17-18(19(25)26)27-6-5-15(24-17)12-1-2-12/h3-4,7,11-12,15,24H,1-2,5-6,8-10,23H2/t15-/m1/s1.
What are the key properties of (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one?
(2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 375.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-10-amino-2-cyclopropyl-7-[(3,3-difluorocyclobutyl)methyl]-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 146191436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).