2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline

C30H34F5N7O3 — CID 171034576

IUPAC2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCCCN5CCOCC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C30H34F5N7O3/c1-14-21(30(33,34)35)17(12-18(36)22(14)31)24-23(32)25-20-27(40-29(39-25)44-9-3-6-41-7-10-43-11-8-41)42-13-16-4-5-19(37-16)26(42)15(2)45-28(20)38-24/h12,15-16,19,26,37H,3-11,13,36H2,1-2H3/t15-,16+,19-,26+/m0/s1
InChIKeyTZNXKNAZQGQENB-PRITVJHFSA-N
MW635.64 g/mol
LogP4.07
Rot. Bonds6

About 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline

2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline (PubChem CID 171034576) has the molecular formula C30H34F5N7O3 and a molecular weight of 635.64 g/mol. Its IUPAC name is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline
PubChem CID171034576
Molecular FormulaC30H34F5N7O3
Molecular Weight635.64 g/mol
Exact Mass635.26
IUPAC Name2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline
SMILESCc1c(F)c(N)cc(-c2nc3c4c(nc(OCCCN5CCOCC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C30H34F5N7O3/c1-14-21(30(33,34)35)17(12-18(36)22(14)31)24-23(32)25-20-27(40-29(39-25)44-9-3-6-41-7-10-43-11-8-41)42-13-16-4-5-19(37-16)26(42)15(2)45-28(20)38-24/h12,15-16,19,26,37H,3-11,13,36H2,1-2H3/t15-,16+,19-,26+/m0/s1
InChIKeyTZNXKNAZQGQENB-PRITVJHFSA-N
XLogP4.07
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.64
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline (CID 171034576) is 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline is Cc1c(F)c(N)cc(-c2nc3c4c(nc(OCCCN5CCOCC5)nc4c2F)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline?
The InChIKey is TZNXKNAZQGQENB-PRITVJHFSA-N. The full InChI is InChI=1S/C30H34F5N7O3/c1-14-21(30(33,34)35)17(12-18(36)22(14)31)24-23(32)25-20-27(40-29(39-25)44-9-3-6-41-7-10-43-11-8-41)42-13-16-4-5-19(37-16)26(42)15(2)45-28(20)38-24/h12,15-16,19,26,37H,3-11,13,36H2,1-2H3/t15-,16+,19-,26+/m0/s1.
What are the key properties of 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline?
2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline has a molecular weight of 635.64 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4R,7S,8S,9S)-14-fluoro-9-methyl-17-(3-morpholin-4-ylpropoxy)-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]-3-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 171034576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).