N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C30H33ClFN7O3 — CID 134310450

IUPACN-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5cc(Cl)ccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H33ClFN7O3/c1-6-27(40)34-21-14-22(26(41-5)15-24(21)38(4)10-9-37(2)3)35-30-33-16-20(32)29(36-30)28-19-8-7-18(31)13-23(19)39-11-12-42-17-25(28)39/h6-8,13-16H,1,9-12,17H2,2-5H3,(H,34,40)(H,33,35,36)
InChIKeyFZXSXXBVOHUIGC-UHFFFAOYSA-N
MW594.09 g/mol
LogP5.30
Rot. Bonds10

About N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 134310450) has the molecular formula C30H33ClFN7O3 and a molecular weight of 594.09 g/mol. Its IUPAC name is N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
PubChem CID134310450
Molecular FormulaC30H33ClFN7O3
Molecular Weight594.09 g/mol
Exact Mass593.23
IUPAC NameN-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5cc(Cl)ccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C30H33ClFN7O3/c1-6-27(40)34-21-14-22(26(41-5)15-24(21)38(4)10-9-37(2)3)35-30-33-16-20(32)29(36-30)28-19-8-7-18(31)13-23(19)39-11-12-42-17-25(28)39/h6-8,13-16H,1,9-12,17H2,2-5H3,(H,34,40)(H,33,35,36)
InChIKeyFZXSXXBVOHUIGC-UHFFFAOYSA-N
XLogP5.30
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.09
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 134310450) is N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3c4n(c5cc(Cl)ccc35)CCOC4)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is FZXSXXBVOHUIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN7O3/c1-6-27(40)34-21-14-22(26(41-5)15-24(21)38(4)10-9-37(2)3)35-30-33-16-20(32)29(36-30)28-19-8-7-18(31)13-23(19)39-11-12-42-17-25(28)39/h6-8,13-16H,1,9-12,17H2,2-5H3,(H,34,40)(H,33,35,36).
What are the key properties of N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 594.09 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(7-chloro-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indol-10-yl)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 134310450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).