3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide

C30H35ClFN7O4 — CID 162441332

IUPAC3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide
SMILESO=C(CCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1)NCCO
InChIInChI=1S/C30H35ClFN7O4/c31-21-1-2-24(32)23(17-21)25-19-26-27(20-35-25)43-16-14-39(26)22-3-6-33-28(18-22)36-30(42)5-9-38-12-10-37(11-13-38)8-4-29(41)34-7-15-40/h1-3,6,17-20,40H,4-5,7-16H2,(H,34,41)(H,33,36,42)
InChIKeyMDSJKDWTSXQEFG-UHFFFAOYSA-N
MW612.11 g/mol
LogP2.91
Rot. Bonds11

About 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide

3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide (PubChem CID 162441332) has the molecular formula C30H35ClFN7O4 and a molecular weight of 612.11 g/mol. Its IUPAC name is 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound Name3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide
PubChem CID162441332
Molecular FormulaC30H35ClFN7O4
Molecular Weight612.11 g/mol
Exact Mass611.24
IUPAC Name3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide
SMILESO=C(CCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1)NCCO
InChIInChI=1S/C30H35ClFN7O4/c31-21-1-2-24(32)23(17-21)25-19-26-27(20-35-25)43-16-14-39(26)22-3-6-33-28(18-22)36-30(42)5-9-38-12-10-37(11-13-38)8-4-29(41)34-7-15-40/h1-3,6,17-20,40H,4-5,7-16H2,(H,34,41)(H,33,36,42)
InChIKeyMDSJKDWTSXQEFG-UHFFFAOYSA-N
XLogP2.91
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.11
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide?
The IUPAC name of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide (CID 162441332) is 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide is O=C(CCN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1)NCCO.
What is the InChIKey of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide?
The InChIKey is MDSJKDWTSXQEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN7O4/c31-21-1-2-24(32)23(17-21)25-19-26-27(20-35-25)43-16-14-39(26)22-3-6-33-28(18-22)36-30(42)5-9-38-12-10-37(11-13-38)8-4-29(41)34-7-15-40/h1-3,6,17-20,40H,4-5,7-16H2,(H,34,41)(H,33,36,42).
What are the key properties of 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide?
3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 612.11 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]amino]-3-oxopropyl]piperazin-1-yl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 162441332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).