N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

C22H31N3O2 — CID 15634316

IUPACN-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc2c(c1)C(NCCN(C(C)C)C(C)C)c1cccnc1CO2
InChIInChI=1S/C22H31N3O2/c1-15(2)25(16(3)4)12-11-24-22-18-7-6-10-23-20(18)14-27-21-9-8-17(26-5)13-19(21)22/h6-10,13,15-16,22,24H,11-12,14H2,1-5H3
InChIKeyVWKIAYZFXKMFHJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.78
Rot. Bonds7

About N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 15634316) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID15634316
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC NameN-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc2c(c1)C(NCCN(C(C)C)C(C)C)c1cccnc1CO2
InChIInChI=1S/C22H31N3O2/c1-15(2)25(16(3)4)12-11-24-22-18-7-6-10-23-20(18)14-27-21-9-8-17(26-5)13-19(21)22/h6-10,13,15-16,22,24H,11-12,14H2,1-5H3
InChIKeyVWKIAYZFXKMFHJ-UHFFFAOYSA-N
XLogP3.78
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 15634316) is N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is COc1ccc2c(c1)C(NCCN(C(C)C)C(C)C)c1cccnc1CO2.
What is the InChIKey of N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is VWKIAYZFXKMFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-15(2)25(16(3)4)12-11-24-22-18-7-6-10-23-20(18)14-27-21-9-8-17(26-5)13-19(21)22/h6-10,13,15-16,22,24H,11-12,14H2,1-5H3.
What are the key properties of N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 369.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methoxy-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 15634316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).