2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine

C30H35FN8O — CID 126553373

IUPAC2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine
SMILESC[C@H]1NCN=C(c2nc3nccc(-c4cc(F)cc(OCCN(C)C)c4)c3[nH]2)c2nc(C3CCNCC3)ccc21
InChIInChI=1S/C30H35FN8O/c1-18-23-4-5-25(19-6-9-32-10-7-19)36-26(23)28(35-17-34-18)30-37-27-24(8-11-33-29(27)38-30)20-14-21(31)16-22(15-20)40-13-12-39(2)3/h4-5,8,11,14-16,18-19,32,34H,6-7,9-10,12-13,17H2,1-3H3,(H,33,37,38)/t18-/m1/s1
InChIKeyYHIAZUPYAFCMFJ-GOSISDBHSA-N
MW542.66 g/mol
LogP4.03
Rot. Bonds7

About 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 126553373) has the molecular formula C30H35FN8O and a molecular weight of 542.66 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID126553373
Molecular FormulaC30H35FN8O
Molecular Weight542.66 g/mol
Exact Mass542.29
IUPAC Name2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine
SMILESC[C@H]1NCN=C(c2nc3nccc(-c4cc(F)cc(OCCN(C)C)c4)c3[nH]2)c2nc(C3CCNCC3)ccc21
InChIInChI=1S/C30H35FN8O/c1-18-23-4-5-25(19-6-9-32-10-7-19)36-26(23)28(35-17-34-18)30-37-27-24(8-11-33-29(27)38-30)20-14-21(31)16-22(15-20)40-13-12-39(2)3/h4-5,8,11,14-16,18-19,32,34H,6-7,9-10,12-13,17H2,1-3H3,(H,33,37,38)/t18-/m1/s1
InChIKeyYHIAZUPYAFCMFJ-GOSISDBHSA-N
XLogP4.03
TPSA103.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine (CID 126553373) is 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine is C[C@H]1NCN=C(c2nc3nccc(-c4cc(F)cc(OCCN(C)C)c4)c3[nH]2)c2nc(C3CCNCC3)ccc21.
What is the InChIKey of 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is YHIAZUPYAFCMFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C30H35FN8O/c1-18-23-4-5-25(19-6-9-32-10-7-19)36-26(23)28(35-17-34-18)30-37-27-24(8-11-33-29(27)38-30)20-14-21(31)16-22(15-20)40-13-12-39(2)3/h4-5,8,11,14-16,18-19,32,34H,6-7,9-10,12-13,17H2,1-3H3,(H,33,37,38)/t18-/m1/s1.
What are the key properties of 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 542.66 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[(5R)-5-methyl-2-piperidin-4-yl-6,7-dihydro-5H-pyrido[2,3-e][1,3]diazepin-9-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 126553373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).